Basic information
- CAS
172469-81-7- Standard SMILES
Cc1cc(C)cc(Sc2c([N+](=O)[O-])c(=O)[nH]c3ccccc23)c1- InChIKey
CQEBYYQVFPXTQH-UHFFFAOYSA-N- Molecular formula
- C17H14N2O3S
- Average molar mass
- 326.4 g/mol
- Monoisotopic mass
- 326.07251349
Names & identifiers
- Preferred name
- 2(1H)-Quinolinone, 4-((3,5-dimethylphenyl)thio)-3-nitro-
- IUPAC
- 4-(3,5-dimethylphenyl)sulfanyl-3-nitro-1H-quinolin-2-one
Names & synonyms
2(1H)-Quinolinone, 4-((3,5-dimethylphenyl)thio)-3-nitro-172469-81-72(1H)-Quinolinone, 4-[(3,5-dimethylphenyl)thio]-3-nitro-CHEMBL143635SCHEMBL71450664-(3,5-dimethylphenyl)sulfanyl-3-nitro-1H-quinolin-2-oneDTXSID701692943-NO2-4-Quinolinone, 4-PhS deriv.4-[(3,5-Dimethylphenyl)sulfanyl]-3-nitroquinolin-2(1H)-one
Database identifiers
- CAS
172469-81-7- PubChem CID
- 464579
- DTXSID
DTXSID70169294- ChEMBL
CHEMBL143635
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 518
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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